USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= 0.614 K(o=1.3,f=-1.2) USER MOD Set 1.2: A 27 THR OG1 : rot -72:sc= 0.714 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.981 K(o=1.9,f=-6.1!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.902 K(o=1.9,f=-3.8!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.614 X(o=1.2,f=0.93) USER MOD Set 3.2: A 6 THR OG1 : rot -170:sc= 0.55 USER MOD Single : A 1 CYS N :NH3+ 136:sc= 0.0497 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0176 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 43.073 29.673 21.122 1.00 0.00 N ATOM 2 CA CYS A 1 43.484 28.505 21.949 1.00 0.00 C ATOM 3 C CYS A 1 44.681 28.895 22.804 1.00 0.00 C ATOM 4 O CYS A 1 45.556 29.562 22.279 1.00 0.00 O ATOM 5 CB CYS A 1 43.814 27.282 21.065 1.00 0.00 C ATOM 6 SG CYS A 1 44.596 25.914 21.951 1.00 0.00 S ATOM 0 H1 CYS A 1 42.878 29.359 20.150 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.215 30.100 21.526 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.838 30.377 21.111 1.00 0.00 H new ATOM 0 HA CYS A 1 42.655 28.220 22.597 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.894 26.922 20.604 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.472 27.600 20.257 1.00 0.00 H new ATOM 11 N SER A 2 44.716 28.514 24.089 1.00 0.00 N ATOM 12 CA SER A 2 45.800 28.814 25.044 1.00 0.00 C ATOM 13 C SER A 2 46.800 27.654 25.283 1.00 0.00 C ATOM 14 O SER A 2 47.974 27.906 25.528 1.00 0.00 O ATOM 15 CB SER A 2 45.188 29.211 26.369 1.00 0.00 C ATOM 16 OG SER A 2 44.215 28.239 26.759 1.00 0.00 O ATOM 0 H SER A 2 43.964 27.968 24.510 1.00 0.00 H new ATOM 0 HA SER A 2 46.379 29.621 24.595 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.964 29.289 27.130 1.00 0.00 H new ATOM 0 HB3 SER A 2 44.723 30.193 26.286 1.00 0.00 H new ATOM 0 HG SER A 2 43.821 28.497 27.618 1.00 0.00 H new ATOM 22 N ASN A 3 46.333 26.403 25.228 1.00 0.00 N ATOM 23 CA ASN A 3 47.109 25.152 25.403 1.00 0.00 C ATOM 24 C ASN A 3 46.443 24.037 24.587 1.00 0.00 C ATOM 25 O ASN A 3 45.354 23.602 24.934 1.00 0.00 O ATOM 26 CB ASN A 3 47.218 24.777 26.874 1.00 0.00 C ATOM 27 CG ASN A 3 48.062 23.517 27.057 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.105 23.386 26.449 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.601 22.536 27.798 1.00 0.00 N ATOM 0 H ASN A 3 45.346 26.215 25.050 1.00 0.00 H new ATOM 0 HA ASN A 3 48.126 25.301 25.040 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.663 25.601 27.431 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.222 24.615 27.286 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.119 21.660 27.864 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.725 22.650 28.307 1.00 0.00 H new ATOM 36 N LEU A 4 47.065 23.625 23.479 1.00 0.00 N ATOM 37 CA LEU A 4 46.598 22.612 22.536 1.00 0.00 C ATOM 38 C LEU A 4 45.808 21.413 23.098 1.00 0.00 C ATOM 39 O LEU A 4 44.639 21.248 22.743 1.00 0.00 O ATOM 40 CB LEU A 4 47.769 22.159 21.616 1.00 0.00 C ATOM 41 CG LEU A 4 48.339 23.288 20.729 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.633 22.826 20.063 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.369 23.714 19.624 1.00 0.00 C ATOM 0 H LEU A 4 47.965 24.017 23.201 1.00 0.00 H new ATOM 0 HA LEU A 4 45.829 23.127 21.960 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.571 21.757 22.236 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.423 21.347 20.976 1.00 0.00 H new ATOM 0 HG LEU A 4 48.514 24.139 21.387 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.028 23.628 19.440 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.364 22.568 20.829 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.432 21.951 19.444 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.820 24.510 19.031 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.152 22.861 18.981 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.443 24.075 20.072 1.00 0.00 H new ATOM 55 N SER A 5 46.399 20.590 23.981 1.00 0.00 N ATOM 56 CA SER A 5 45.716 19.405 24.538 1.00 0.00 C ATOM 57 C SER A 5 44.432 19.778 25.291 1.00 0.00 C ATOM 58 O SER A 5 43.385 19.164 25.078 1.00 0.00 O ATOM 59 CB SER A 5 46.667 18.592 25.430 1.00 0.00 C ATOM 60 OG SER A 5 47.264 19.403 26.426 1.00 0.00 O ATOM 0 H SER A 5 47.350 20.722 24.326 1.00 0.00 H new ATOM 0 HA SER A 5 45.419 18.779 23.696 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.117 17.778 25.903 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.444 18.137 24.816 1.00 0.00 H new ATOM 0 HG SER A 5 47.862 18.857 26.978 1.00 0.00 H new ATOM 66 N THR A 6 44.480 20.823 26.115 1.00 0.00 N ATOM 67 CA THR A 6 43.311 21.347 26.864 1.00 0.00 C ATOM 68 C THR A 6 42.244 21.874 25.901 1.00 0.00 C ATOM 69 O THR A 6 41.056 21.630 26.100 1.00 0.00 O ATOM 70 CB THR A 6 43.743 22.424 27.861 1.00 0.00 C ATOM 71 OG1 THR A 6 44.883 22.005 28.586 1.00 0.00 O ATOM 72 CG2 THR A 6 42.670 22.702 28.912 1.00 0.00 C ATOM 0 H THR A 6 45.338 21.345 26.292 1.00 0.00 H new ATOM 0 HA THR A 6 42.871 20.528 27.432 1.00 0.00 H new ATOM 0 HB THR A 6 43.938 23.315 27.263 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.051 22.630 29.322 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.023 23.473 29.597 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.759 23.042 28.420 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.462 21.789 29.470 1.00 0.00 H new ATOM 80 N CYS A 7 42.649 22.559 24.820 1.00 0.00 N ATOM 81 CA CYS A 7 41.724 23.075 23.812 1.00 0.00 C ATOM 82 C CYS A 7 40.991 21.935 23.084 1.00 0.00 C ATOM 83 O CYS A 7 39.789 22.055 22.855 1.00 0.00 O ATOM 84 CB CYS A 7 42.484 23.912 22.781 1.00 0.00 C ATOM 85 SG CYS A 7 43.279 25.423 23.416 1.00 0.00 S ATOM 0 H CYS A 7 43.628 22.768 24.625 1.00 0.00 H new ATOM 0 HA CYS A 7 40.988 23.692 24.328 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.251 23.285 22.326 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.791 24.194 21.988 1.00 0.00 H new ATOM 90 N VAL A 8 41.681 20.839 22.759 1.00 0.00 N ATOM 91 CA VAL A 8 41.079 19.642 22.139 1.00 0.00 C ATOM 92 C VAL A 8 40.019 19.045 23.071 1.00 0.00 C ATOM 93 O VAL A 8 38.899 18.796 22.611 1.00 0.00 O ATOM 94 CB VAL A 8 42.144 18.608 21.735 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.546 17.262 21.305 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.961 19.134 20.552 1.00 0.00 C ATOM 0 H VAL A 8 42.685 20.750 22.918 1.00 0.00 H new ATOM 0 HA VAL A 8 40.586 19.945 21.215 1.00 0.00 H new ATOM 0 HB VAL A 8 42.759 18.453 22.621 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.349 16.577 21.033 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.972 16.839 22.129 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.891 17.412 20.447 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.713 18.396 20.272 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.299 19.317 19.705 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.454 20.064 20.835 1.00 0.00 H new ATOM 106 N LEU A 9 40.331 18.850 24.364 1.00 0.00 N ATOM 107 CA LEU A 9 39.382 18.336 25.359 1.00 0.00 C ATOM 108 C LEU A 9 38.125 19.233 25.391 1.00 0.00 C ATOM 109 O LEU A 9 37.005 18.723 25.354 1.00 0.00 O ATOM 110 CB LEU A 9 40.074 18.232 26.723 1.00 0.00 C ATOM 111 CG LEU A 9 41.038 17.032 26.836 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.014 17.245 27.991 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.279 15.730 27.083 1.00 0.00 C ATOM 0 H LEU A 9 41.255 19.047 24.747 1.00 0.00 H new ATOM 0 HA LEU A 9 39.052 17.333 25.089 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.628 19.152 26.911 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.315 18.152 27.501 1.00 0.00 H new ATOM 0 HG LEU A 9 41.577 16.960 25.892 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.688 16.391 28.060 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.593 18.152 27.816 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.458 17.344 28.923 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.987 14.905 27.158 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.714 15.809 28.012 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.593 15.546 26.256 1.00 0.00 H new ATOM 125 N GLY A 10 38.306 20.558 25.463 1.00 0.00 N ATOM 126 CA GLY A 10 37.203 21.524 25.506 1.00 0.00 C ATOM 127 C GLY A 10 36.338 21.434 24.237 1.00 0.00 C ATOM 128 O GLY A 10 35.129 21.233 24.345 1.00 0.00 O ATOM 0 H GLY A 10 39.229 20.992 25.493 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.586 21.337 26.385 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.603 22.533 25.606 1.00 0.00 H new ATOM 132 N LYS A 11 36.954 21.512 23.049 1.00 0.00 N ATOM 133 CA LYS A 11 36.251 21.395 21.752 1.00 0.00 C ATOM 134 C LYS A 11 35.518 20.050 21.601 1.00 0.00 C ATOM 135 O LYS A 11 34.405 20.063 21.077 1.00 0.00 O ATOM 136 CB LYS A 11 37.226 21.640 20.564 1.00 0.00 C ATOM 137 CG LYS A 11 37.689 23.103 20.413 1.00 0.00 C ATOM 138 CD LYS A 11 36.611 24.116 19.969 1.00 0.00 C ATOM 139 CE LYS A 11 35.997 23.884 18.574 1.00 0.00 C ATOM 140 NZ LYS A 11 36.956 24.097 17.451 1.00 0.00 N ATOM 0 H LYS A 11 37.959 21.659 22.954 1.00 0.00 H new ATOM 0 HA LYS A 11 35.488 22.173 21.734 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.103 21.005 20.692 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.739 21.328 19.640 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.097 23.434 21.368 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.505 23.132 19.690 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.806 24.105 20.704 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.049 25.114 19.990 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.611 22.866 18.522 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.147 24.554 18.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.474 23.924 16.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.307 25.076 17.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.756 23.440 17.549 1.00 0.00 H new ATOM 154 N LEU A 12 36.085 18.944 22.107 1.00 0.00 N ATOM 155 CA LEU A 12 35.461 17.625 22.085 1.00 0.00 C ATOM 156 C LEU A 12 34.165 17.670 22.903 1.00 0.00 C ATOM 157 O LEU A 12 33.104 17.348 22.356 1.00 0.00 O ATOM 158 CB LEU A 12 36.471 16.576 22.630 1.00 0.00 C ATOM 159 CG LEU A 12 35.945 15.128 22.595 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.958 14.559 21.173 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.822 14.240 23.477 1.00 0.00 C ATOM 0 H LEU A 12 37.005 18.948 22.548 1.00 0.00 H new ATOM 0 HA LEU A 12 35.199 17.333 21.068 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.390 16.633 22.046 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.729 16.834 23.657 1.00 0.00 H new ATOM 0 HG LEU A 12 34.918 15.142 22.960 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.581 13.537 21.187 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.325 15.171 20.530 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.978 14.564 20.788 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.447 13.217 23.450 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.848 14.261 23.108 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.798 14.608 24.503 1.00 0.00 H new ATOM 173 N SER A 13 34.234 18.156 24.157 1.00 0.00 N ATOM 174 CA SER A 13 33.062 18.304 25.027 1.00 0.00 C ATOM 175 C SER A 13 32.042 19.274 24.428 1.00 0.00 C ATOM 176 O SER A 13 30.846 19.010 24.507 1.00 0.00 O ATOM 177 CB SER A 13 33.478 18.790 26.425 1.00 0.00 C ATOM 178 OG SER A 13 34.207 17.763 27.065 1.00 0.00 O ATOM 0 H SER A 13 35.107 18.456 24.591 1.00 0.00 H new ATOM 0 HA SER A 13 32.597 17.322 25.114 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.086 19.691 26.346 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.597 19.050 27.012 1.00 0.00 H new ATOM 0 HG SER A 13 34.479 18.062 27.958 1.00 0.00 H new ATOM 184 N GLN A 14 32.476 20.304 23.674 1.00 0.00 N ATOM 185 CA GLN A 14 31.555 21.249 23.017 1.00 0.00 C ATOM 186 C GLN A 14 30.793 20.565 21.885 1.00 0.00 C ATOM 187 O GLN A 14 29.579 20.771 21.770 1.00 0.00 O ATOM 188 CB GLN A 14 32.321 22.461 22.466 1.00 0.00 C ATOM 189 CG GLN A 14 32.731 23.449 23.560 1.00 0.00 C ATOM 190 CD GLN A 14 33.588 24.559 22.970 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.807 24.546 23.026 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.995 25.537 22.314 1.00 0.00 N ATOM 0 H GLN A 14 33.462 20.502 23.506 1.00 0.00 H new ATOM 0 HA GLN A 14 30.841 21.592 23.766 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.212 22.115 21.943 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.700 22.975 21.732 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.843 23.874 24.028 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.284 22.929 24.342 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.977 25.568 22.254 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.554 26.263 21.866 1.00 0.00 H new ATOM 201 N GLU A 15 31.445 19.706 21.073 1.00 0.00 N ATOM 202 CA GLU A 15 30.763 18.962 20.009 1.00 0.00 C ATOM 203 C GLU A 15 29.775 17.975 20.649 1.00 0.00 C ATOM 204 O GLU A 15 28.625 17.897 20.210 1.00 0.00 O ATOM 205 CB GLU A 15 31.782 18.315 19.036 1.00 0.00 C ATOM 206 CG GLU A 15 31.081 17.925 17.718 1.00 0.00 C ATOM 207 CD GLU A 15 32.018 17.774 16.508 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.770 18.737 16.218 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.913 16.752 15.792 1.00 0.00 O ATOM 0 H GLU A 15 32.445 19.515 21.140 1.00 0.00 H new ATOM 0 HA GLU A 15 30.179 19.635 19.382 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.595 19.012 18.832 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.226 17.432 19.496 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.552 16.984 17.869 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.330 18.680 17.486 1.00 0.00 H new ATOM 216 N LEU A 16 30.192 17.312 21.744 1.00 0.00 N ATOM 217 CA LEU A 16 29.352 16.381 22.503 1.00 0.00 C ATOM 218 C LEU A 16 28.143 17.129 23.096 1.00 0.00 C ATOM 219 O LEU A 16 27.025 16.623 23.060 1.00 0.00 O ATOM 220 CB LEU A 16 30.234 15.697 23.552 1.00 0.00 C ATOM 221 CG LEU A 16 29.567 14.539 24.315 1.00 0.00 C ATOM 222 CD1 LEU A 16 29.281 13.338 23.413 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.498 14.073 25.435 1.00 0.00 C ATOM 0 H LEU A 16 31.132 17.412 22.126 1.00 0.00 H new ATOM 0 HA LEU A 16 28.932 15.603 21.866 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.129 15.318 23.059 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.560 16.446 24.274 1.00 0.00 H new ATOM 0 HG LEU A 16 28.621 14.913 24.706 1.00 0.00 H new ATOM 0 HD11 LEU A 16 28.810 12.548 23.998 1.00 0.00 H new ATOM 0 HD12 LEU A 16 28.613 13.640 22.607 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.216 12.969 22.991 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.030 13.252 25.979 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.441 13.734 25.007 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.687 14.900 26.119 1.00 0.00 H new ATOM 235 N HIS A 17 28.318 18.377 23.569 1.00 0.00 N ATOM 236 CA HIS A 17 27.234 19.180 24.145 1.00 0.00 C ATOM 237 C HIS A 17 26.220 19.529 23.035 1.00 0.00 C ATOM 238 O HIS A 17 25.029 19.390 23.299 1.00 0.00 O ATOM 239 CB HIS A 17 27.791 20.447 24.826 1.00 0.00 C ATOM 240 CG HIS A 17 28.409 20.200 26.184 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.133 19.152 27.038 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.300 21.023 26.826 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.846 19.336 28.161 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.550 20.475 28.090 1.00 0.00 N ATOM 0 H HIS A 17 29.219 18.854 23.560 1.00 0.00 H new ATOM 0 HA HIS A 17 26.724 18.604 24.917 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.540 20.896 24.175 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.985 21.173 24.933 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.500 18.375 26.850 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.731 21.930 26.428 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.852 18.661 29.004 1.00 0.00 H new ATOM 252 N LYS A 18 26.634 19.929 21.803 1.00 0.00 N ATOM 253 CA LYS A 18 25.648 20.186 20.737 1.00 0.00 C ATOM 254 C LYS A 18 24.919 18.898 20.339 1.00 0.00 C ATOM 255 O LYS A 18 23.765 18.960 19.905 1.00 0.00 O ATOM 256 CB LYS A 18 26.179 21.053 19.552 1.00 0.00 C ATOM 257 CG LYS A 18 27.489 20.641 18.883 1.00 0.00 C ATOM 258 CD LYS A 18 27.927 21.657 17.806 1.00 0.00 C ATOM 259 CE LYS A 18 29.335 21.326 17.273 1.00 0.00 C ATOM 260 NZ LYS A 18 29.781 22.188 16.144 1.00 0.00 N ATOM 0 H LYS A 18 27.608 20.074 21.536 1.00 0.00 H new ATOM 0 HA LYS A 18 24.887 20.842 21.159 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.406 21.075 18.784 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.298 22.074 19.914 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.270 20.552 19.638 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.371 19.657 18.428 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.212 21.651 16.983 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.921 22.663 18.226 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.051 21.418 18.090 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.353 20.285 16.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.735 21.902 15.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.122 22.084 15.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.798 23.181 16.451 1.00 0.00 H new ATOM 274 N LEU A 19 25.518 17.722 20.584 1.00 0.00 N ATOM 275 CA LEU A 19 24.925 16.398 20.340 1.00 0.00 C ATOM 276 C LEU A 19 23.867 16.111 21.409 1.00 0.00 C ATOM 277 O LEU A 19 22.833 15.504 21.127 1.00 0.00 O ATOM 278 CB LEU A 19 26.018 15.323 20.292 1.00 0.00 C ATOM 279 CG LEU A 19 25.558 13.984 19.678 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.505 14.053 18.149 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.532 12.869 20.071 1.00 0.00 C ATOM 0 H LEU A 19 26.460 17.665 20.970 1.00 0.00 H new ATOM 0 HA LEU A 19 24.430 16.384 19.369 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.862 15.703 19.716 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.379 15.141 21.304 1.00 0.00 H new ATOM 0 HG LEU A 19 24.558 13.779 20.060 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.177 13.092 17.753 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.804 14.830 17.844 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.496 14.286 17.761 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.201 11.927 19.634 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.529 13.110 19.702 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.560 12.776 21.157 1.00 0.00 H new ATOM 293 N GLN A 20 24.090 16.559 22.663 1.00 0.00 N ATOM 294 CA GLN A 20 23.168 16.409 23.814 1.00 0.00 C ATOM 295 C GLN A 20 21.936 17.344 23.641 1.00 0.00 C ATOM 296 O GLN A 20 20.834 16.934 24.004 1.00 0.00 O ATOM 297 CB GLN A 20 23.859 16.724 25.136 1.00 0.00 C ATOM 298 CG GLN A 20 24.848 15.641 25.568 1.00 0.00 C ATOM 299 CD GLN A 20 25.570 16.015 26.853 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.309 16.984 26.930 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.412 15.255 27.919 1.00 0.00 N ATOM 0 H GLN A 20 24.947 17.053 22.913 1.00 0.00 H new ATOM 0 HA GLN A 20 22.843 15.369 23.837 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.386 17.674 25.047 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.105 16.850 25.913 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.317 14.700 25.710 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.578 15.478 24.775 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.800 14.440 27.878 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.902 15.482 28.784 1.00 0.00 H new ATOM 310 N THR A 21 22.096 18.562 23.109 1.00 0.00 N ATOM 311 CA THR A 21 20.989 19.517 22.881 1.00 0.00 C ATOM 312 C THR A 21 20.262 19.245 21.548 1.00 0.00 C ATOM 313 O THR A 21 19.176 19.767 21.319 1.00 0.00 O ATOM 314 CB THR A 21 21.445 20.971 22.930 1.00 0.00 C ATOM 315 OG1 THR A 21 22.515 21.208 22.038 1.00 0.00 O ATOM 316 CG2 THR A 21 21.921 21.374 24.327 1.00 0.00 C ATOM 0 H THR A 21 23.005 18.922 22.819 1.00 0.00 H new ATOM 0 HA THR A 21 20.291 19.357 23.703 1.00 0.00 H new ATOM 0 HB THR A 21 20.574 21.563 22.647 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.783 22.149 22.092 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.237 22.417 24.317 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.106 21.249 25.039 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.760 20.744 24.621 1.00 0.00 H new ATOM 324 N TYR A 22 20.801 18.377 20.688 1.00 0.00 N ATOM 325 CA TYR A 22 20.244 17.961 19.375 1.00 0.00 C ATOM 326 C TYR A 22 18.735 17.600 19.456 1.00 0.00 C ATOM 327 O TYR A 22 17.996 18.111 18.612 1.00 0.00 O ATOM 328 CB TYR A 22 21.122 16.837 18.806 1.00 0.00 C ATOM 329 CG TYR A 22 21.108 16.520 17.321 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.483 17.342 16.356 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.825 15.382 16.895 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.602 17.038 14.981 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.939 15.075 15.527 1.00 0.00 C ATOM 334 CZ TYR A 22 21.339 15.909 14.565 1.00 0.00 C ATOM 335 OH TYR A 22 21.492 15.621 13.250 1.00 0.00 O ATOM 0 H TYR A 22 21.687 17.914 20.890 1.00 0.00 H new ATOM 0 HA TYR A 22 20.274 18.801 18.681 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.153 17.067 19.075 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.852 15.921 19.332 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.913 18.204 16.670 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.291 14.740 17.627 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.127 17.672 14.246 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.487 14.199 15.215 1.00 0.00 H new ATOM 0 HH TYR A 22 22.030 14.808 13.154 1.00 0.00 H new ATOM 345 N PRO A 23 18.224 16.845 20.454 1.00 0.00 N ATOM 346 CA PRO A 23 16.797 16.531 20.611 1.00 0.00 C ATOM 347 C PRO A 23 15.850 17.731 20.846 1.00 0.00 C ATOM 348 O PRO A 23 14.648 17.502 21.040 1.00 0.00 O ATOM 349 CB PRO A 23 16.714 15.572 21.818 1.00 0.00 C ATOM 350 CG PRO A 23 18.114 14.984 21.938 1.00 0.00 C ATOM 351 CD PRO A 23 18.967 16.167 21.508 1.00 0.00 C ATOM 0 HA PRO A 23 16.449 16.111 19.667 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.427 16.102 22.726 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.969 14.793 21.655 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.340 14.662 22.955 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.254 14.118 21.291 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.152 16.838 22.347 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.940 15.834 21.146 1.00 0.00 H new ATOM 359 N ARG A 24 16.341 18.980 20.954 1.00 0.00 N ATOM 360 CA ARG A 24 15.518 20.166 21.240 1.00 0.00 C ATOM 361 C ARG A 24 15.910 21.436 20.465 1.00 0.00 C ATOM 362 O ARG A 24 15.030 22.202 20.080 1.00 0.00 O ATOM 363 CB ARG A 24 15.500 20.438 22.746 1.00 0.00 C ATOM 364 CG ARG A 24 14.101 20.815 23.267 1.00 0.00 C ATOM 365 CD ARG A 24 13.185 19.596 23.409 1.00 0.00 C ATOM 366 NE ARG A 24 13.581 18.739 24.545 1.00 0.00 N ATOM 367 CZ ARG A 24 13.656 17.417 24.583 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.547 16.669 23.520 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.855 16.814 25.724 1.00 0.00 N ATOM 0 H ARG A 24 17.332 19.194 20.843 1.00 0.00 H new ATOM 0 HA ARG A 24 14.518 19.920 20.883 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.853 19.553 23.275 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.197 21.245 22.973 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.197 21.309 24.234 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.644 21.533 22.586 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.156 19.929 23.547 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.211 19.013 22.488 1.00 0.00 H new ATOM 0 HE ARG A 24 13.827 19.225 25.407 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.397 17.099 22.607 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.612 15.654 23.602 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.952 17.361 26.580 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.914 15.796 25.760 1.00 0.00 H new ATOM 383 N THR A 25 17.216 21.664 20.266 1.00 0.00 N ATOM 384 CA THR A 25 17.870 22.781 19.530 1.00 0.00 C ATOM 385 C THR A 25 19.390 22.709 19.735 1.00 0.00 C ATOM 386 O THR A 25 19.924 23.089 20.774 1.00 0.00 O ATOM 387 CB THR A 25 17.287 24.166 19.833 1.00 0.00 C ATOM 388 OG1 THR A 25 18.024 25.159 19.141 1.00 0.00 O ATOM 389 CG2 THR A 25 17.204 24.567 21.312 1.00 0.00 C ATOM 0 H THR A 25 17.912 21.021 20.645 1.00 0.00 H new ATOM 0 HA THR A 25 17.651 22.644 18.471 1.00 0.00 H new ATOM 0 HB THR A 25 16.254 24.095 19.494 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.647 26.042 19.337 1.00 0.00 H new ATOM 0 HG21 THR A 25 16.775 25.566 21.395 1.00 0.00 H new ATOM 0 HG22 THR A 25 16.574 23.856 21.847 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.204 24.564 21.746 1.00 0.00 H new ATOM 397 N ASN A 26 20.103 22.147 18.760 1.00 0.00 N ATOM 398 CA ASN A 26 21.563 21.939 18.791 1.00 0.00 C ATOM 399 C ASN A 26 22.444 23.206 18.844 1.00 0.00 C ATOM 400 O ASN A 26 23.649 23.098 19.079 1.00 0.00 O ATOM 401 CB ASN A 26 21.960 21.075 17.577 1.00 0.00 C ATOM 402 CG ASN A 26 22.027 21.841 16.255 1.00 0.00 C ATOM 403 OD1 ASN A 26 21.411 22.881 16.064 1.00 0.00 O ATOM 404 ND2 ASN A 26 22.758 21.327 15.296 1.00 0.00 N ATOM 0 H ASN A 26 19.674 21.811 17.898 1.00 0.00 H new ATOM 0 HA ASN A 26 21.762 21.446 19.742 1.00 0.00 H new ATOM 0 HB2 ASN A 26 22.932 20.622 17.771 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.243 20.260 17.476 1.00 0.00 H new ATOM 0 HD21 ASN A 26 22.813 21.794 14.391 1.00 0.00 H new ATOM 0 HD22 ASN A 26 23.272 20.460 15.455 1.00 0.00 H new ATOM 411 N THR A 27 21.872 24.400 18.611 1.00 0.00 N ATOM 412 CA THR A 27 22.608 25.667 18.555 1.00 0.00 C ATOM 413 C THR A 27 21.836 26.882 19.113 1.00 0.00 C ATOM 414 O THR A 27 22.245 27.462 20.120 1.00 0.00 O ATOM 415 CB THR A 27 23.014 25.978 17.104 1.00 0.00 C ATOM 416 OG1 THR A 27 21.935 25.736 16.224 1.00 0.00 O ATOM 417 CG2 THR A 27 24.183 25.148 16.595 1.00 0.00 C ATOM 0 H THR A 27 20.870 24.509 18.454 1.00 0.00 H new ATOM 0 HA THR A 27 23.478 25.520 19.195 1.00 0.00 H new ATOM 0 HB THR A 27 23.310 27.027 17.120 1.00 0.00 H new ATOM 0 HG1 THR A 27 21.795 24.770 16.136 1.00 0.00 H new ATOM 0 HG21 THR A 27 24.407 25.428 15.565 1.00 0.00 H new ATOM 0 HG22 THR A 27 25.058 25.331 17.219 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.923 24.090 16.635 1.00 0.00 H new ATOM 425 N GLY A 28 20.682 27.201 18.520 1.00 0.00 N ATOM 426 CA GLY A 28 19.799 28.334 18.840 1.00 0.00 C ATOM 427 C GLY A 28 19.481 28.673 20.288 1.00 0.00 C ATOM 428 O GLY A 28 19.262 29.843 20.607 1.00 0.00 O ATOM 0 H GLY A 28 20.313 26.640 17.753 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.239 29.224 18.389 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.850 28.157 18.334 1.00 0.00 H new ATOM 432 N SER A 29 19.441 27.707 21.218 1.00 0.00 N ATOM 433 CA SER A 29 19.160 27.996 22.645 1.00 0.00 C ATOM 434 C SER A 29 20.009 27.177 23.635 1.00 0.00 C ATOM 435 O SER A 29 19.481 26.431 24.464 1.00 0.00 O ATOM 436 CB SER A 29 17.662 27.875 22.945 1.00 0.00 C ATOM 437 OG SER A 29 16.894 28.586 22.006 1.00 0.00 O ATOM 0 H SER A 29 19.598 26.720 21.015 1.00 0.00 H new ATOM 0 HA SER A 29 19.464 29.031 22.804 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.371 26.825 22.936 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.458 28.254 23.947 1.00 0.00 H new ATOM 0 HG SER A 29 15.943 28.490 22.221 1.00 0.00 H new ATOM 443 N GLY A 30 21.335 27.384 23.607 1.00 0.00 N ATOM 444 CA GLY A 30 22.294 26.708 24.496 1.00 0.00 C ATOM 445 C GLY A 30 23.579 27.509 24.691 1.00 0.00 C ATOM 446 O GLY A 30 24.541 27.363 23.936 1.00 0.00 O ATOM 0 H GLY A 30 21.777 28.034 22.958 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.826 26.537 25.466 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.539 25.730 24.083 1.00 0.00 H new ATOM 450 N THR A 31 23.605 28.376 25.705 1.00 0.00 N ATOM 451 CA THR A 31 24.788 29.192 26.077 1.00 0.00 C ATOM 452 C THR A 31 24.945 29.324 27.612 1.00 0.00 C ATOM 453 O THR A 31 24.062 29.887 28.258 1.00 0.00 O ATOM 454 CB THR A 31 24.788 30.557 25.353 1.00 0.00 C ATOM 455 OG1 THR A 31 25.977 31.251 25.674 1.00 0.00 O ATOM 456 CG2 THR A 31 23.612 31.487 25.636 1.00 0.00 C ATOM 0 H THR A 31 22.798 28.542 26.307 1.00 0.00 H new ATOM 0 HA THR A 31 25.673 28.659 25.731 1.00 0.00 H new ATOM 0 HB THR A 31 24.704 30.297 24.298 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.984 32.117 25.216 1.00 0.00 H new ATOM 0 HG21 THR A 31 23.732 32.409 25.067 1.00 0.00 H new ATOM 0 HG22 THR A 31 22.683 30.998 25.342 1.00 0.00 H new ATOM 0 HG23 THR A 31 23.579 31.719 26.701 1.00 0.00 H new ATOM 464 N PRO A 32 26.044 28.812 28.216 1.00 0.00 N ATOM 465 CA PRO A 32 26.289 28.848 29.657 1.00 0.00 C ATOM 466 C PRO A 32 26.841 30.199 30.201 1.00 0.00 C ATOM 467 O PRO A 32 27.300 30.248 31.345 1.00 0.00 O ATOM 468 CB PRO A 32 27.300 27.719 29.887 1.00 0.00 C ATOM 469 CG PRO A 32 28.171 27.781 28.632 1.00 0.00 C ATOM 470 CD PRO A 32 27.144 28.119 27.555 1.00 0.00 C ATOM 0 HA PRO A 32 25.349 28.730 30.197 1.00 0.00 H new ATOM 0 HB2 PRO A 32 27.885 27.878 30.793 1.00 0.00 H new ATOM 0 HB3 PRO A 32 26.809 26.751 29.991 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.947 28.542 28.710 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.673 26.834 28.435 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.588 28.748 26.783 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.789 27.213 27.063 1.00 0.00 H new HETATM 478 N NH2 A 33 26.806 31.299 29.439 1.00 0.00 N TER 481 NH2 A 33